MMsINC Database Search


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MMsINC code: MMs02247714

Type: Ionized
Formula: C₁₆H₁₇O₂-

SMILES:

O=C([O-])C(C(Cc1c2c(ccc1)cccc2)C)C

InChI:

InChI=1/C16H18O2/c1-11(12(2)16(17)18)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H,17,18)/p-1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2481 kcal/mol

Physical Properties
Molecular Weight: 241.31 g/mol	logS: -4.66821	SlogP: 2.40437	Reactive groups: 0

Topological Properties
Globularity: 0.113128	Sterimol/B1: 2.53371	Sterimol/B2: 3.48607	Sterimol/B3: 4.73636
Sterimol/B4: 6.61385	Sterimol/L: 13.4847

Surface and Volume Properties
Accessible surface: 460.959	Positive charged surface: 241.104	Negative charged surface: 211.018	Volume: 252.25
Hydrophobic surface: 354.087	Hydrophilic surface: 106.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02247713
NCID-ZINC01593352